poli.core.proteins.foldx_black_box.FoldxBlackBox#
- class poli.core.proteins.foldx_black_box.FoldxBlackBox(info: Optional[BlackBoxInformation] = None, batch_size: Optional[int] = None, parallelize: bool = False, num_workers: Optional[int] = None, evaluation_budget: int = inf, wildtype_pdb_path: Optional[Union[Path, List[Path]]] = None, alphabet: Optional[List[str]] = None, experiment_id: Optional[str] = None, tmp_folder: Optional[Path] = None, eager_repair: bool = False, verbose: bool = False)#
A class representing the FoldxBlackBox, which is used for simulating protein mutations using FoldX.
- Parameters
info (ProblemSetupInformation, required) – The problem setup information object. (default: None)
batch_size (int, optional) – The batch size for parallelization. (default: None)
parallelize (bool, optional) – Flag indicating whether to parallelize the simulations. (default: False)
num_workers (int, optional) – The number of workers for parallelization. (default: None)
wildtype_pdb_path (Union[Path, List[Path]], required) – The path(s) to the wildtype PDB file(s). (default: None)
alphabet (List[str], optional) – The list of allowed amino acids. (default: None)
experiment_id (str, optional) – The experiment ID. (default: None)
tmp_folder (Path, optional) – The temporary folder path. (default: None)
eager_repair (bool, optional) – Flag indicating whether to eagerly repair the PDB files. (default: False)
verbose (bool, optional) – Flag indicating whether we print the output from FoldX. (default: False)
- experiment_id#
The experiment ID.
- Type
str
- tmp_folder#
The temporary folder path.
- Type
Path
- wildtype_pdb_paths#
The list of repaired wildtype PDB file paths.
- Type
List[Path]
- wildtype_residues#
The list of wildtype residues for each PDB file.
- Type
List[List[Residue]]
- wildtype_amino_acids#
The list of wildtype amino acids for each PDB file.
- Type
List[List[str]]
- wildtype_residue_strings#
The list of wildtype residue strings for each PDB file.
- Type
List[str]
- create_working_directory() Path: #
Creates and returns the working directory path for the black box.
- __init__(info: Optional[BlackBoxInformation] = None, batch_size: Optional[int] = None, parallelize: bool = False, num_workers: Optional[int] = None, evaluation_budget: int = inf, wildtype_pdb_path: Optional[Union[Path, List[Path]]] = None, alphabet: Optional[List[str]] = None, experiment_id: Optional[str] = None, tmp_folder: Optional[Path] = None, eager_repair: bool = False, verbose: bool = False)#
Initialize the FoldxBlackBox.
- Parameters
info (ProblemSetupInformation, optional) – The problem setup information object. (default: None)
batch_size (int, optional) – The batch size for parallelization. (default: None)
parallelize (bool, optional) – Flag indicating whether to parallelize the simulations. (default: False)
num_workers (int, optional) – The number of workers for parallelization. (default: None)
evaluation_budget (int, optional) – The evaluation budget. (default: float(‘inf’))
wildtype_pdb_path (Union[Path, List[Path]], optional) – The path(s) to the wildtype PDB file(s). (default: None)
alphabet (List[str], optional) – The list of allowed amino acids. (default: None)
experiment_id (str, optional) – The experiment ID. (default: None)
tmp_folder (Path, optional) – The temporary folder path. (default: None)
eager_repair (bool, optional) – Flag indicating whether to eagerly repair the PDB files. (default: False)
verbose (bool, optional) – Flag indicating whether we print the output from FoldX. (default: False)
Methods
__init__
([info, batch_size, parallelize, ...])Initialize the FoldxBlackBox.
Create and return the working directory path for the black box.
reset_evaluation_budget
()Resets the evaluation budget by setting the number of evaluations made to 0.
set_observer
(observer)Set the observer object for recording observations during evaluation.
terminate
()Terminate the black box optimization problem.